Molecule card · MolClass #25113
103771148
103771148: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 103771148Liver Toxcicity · compound_name11532988Mitochondrial Fusion · compound_name
- MolClass ID
- 25113
- InChIKey
- PWZUUYSISTUNDW-VAFBSOEGSA-N
- Canonical SMILES
- C#CC3(O)(CCC2C4CCc1cc(ccc1C4(CCC23(C)))OC5CCCC5)
- Standard InChI
- InChI=1S/C25H32O2/c1-3-25(26)15-13-23-22-10-8-17-16-19(27-18-6-4-5-7-18)9-11-20(17)21(22)12-14-24(23,25)2/h1,9,11,16,18,21-23,26H,4-8,10,12-15H2,2H3/t21-,22-,23+,24+,25+/m1/s1
- Stored Murcko scaffold
- O(c1ccc2c(c1)CCC3C2CCC4CCCC43)C5CCCC5
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 29.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 364.521 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.833
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Liver Toxcicity
Dataset #17 · 103771148
Mitochondrial Fusion
Dataset #19 · 11532988